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{
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{
"id": "jvasp-1921",
"created_at": "2022-09-04T14:36:20.846437Z",
"updated_at": "2022-09-04T14:36:20.846458Z",
"structure_string": "Rb1 Br1\n1.0\n4.202068 0.000000 2.426065\n1.400689 3.961748 2.426065\n0.000000 0.000000 4.852131\nRb Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500001 Br\n",
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{
"id": "jvasp-95332",
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"structure_string": "Zn4 Pb8 F24\n1.0\n5.708149 -0.000000 -0.000000\n-0.000000 5.708149 -0.000000\n-0.000000 0.000000 16.022523\nZn Pb F\n4 8 24\ndirect\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.008814 0.008814 0.844136 Pb\n0.991186 0.991186 0.155864 Pb\n0.508814 0.508814 0.155864 Pb\n0.008814 0.491186 0.344136 Pb\n0.491186 0.008814 0.344136 Pb\n0.991186 0.508814 0.655864 Pb\n0.491186 0.491186 0.844136 Pb\n0.508814 0.991186 0.655864 Pb\n0.556847 0.556847 0.622008 F\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.000000 F\n0.250000 0.750000 0.500000 F\n0.750000 0.250000 0.000000 F\n0.943153 0.943153 0.622008 F\n0.750000 0.750000 0.759707 F\n0.556847 0.943153 0.122008 F\n0.750000 0.750000 0.259707 F\n0.250000 0.250000 0.740293 F\n0.250000 0.250000 0.240293 F\n0.750000 0.250000 0.250000 F\n0.250000 0.750000 0.750000 F\n0.250000 0.750000 0.250000 F\n0.943153 0.556847 0.122008 F\n0.750000 0.250000 0.750000 F\n0.750000 0.750000 0.462138 F\n0.250000 0.250000 0.537862 F\n0.250000 0.250000 0.037862 F\n0.056847 0.056847 0.377992 F\n0.443153 0.056847 0.877992 F\n0.056847 0.443153 0.877992 F\n0.750000 0.750000 0.962138 F\n0.443153 0.443153 0.377992 F\n",
"nsites": 36,
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"elements": [
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],
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"density_atomic": 0.06895741854659858,
"volume": 522.0613062200506,
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"formula_full": "Zn4 Pb8 F24",
"formula_reduced": "ZnPb2F6",
"formula_anonymous": "AB2C6",
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"spacegroup": 138
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{
"id": "jvasp-64496",
"created_at": "2022-09-04T14:36:12.948332Z",
"updated_at": "2022-09-04T14:36:12.948361Z",
"structure_string": "Ba4 Mg1 Cu1\n1.0\n-0.000000 5.107614 5.107614\n5.107614 -0.000000 5.107614\n5.107614 5.107614 -0.000000\nBa Mg Cu\n4 1 1\ndirect\n0.126142 0.624619 0.624619 Ba\n0.624619 0.624619 0.624619 Ba\n0.624619 0.126142 0.624619 Ba\n0.624619 0.624619 0.126142 Ba\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 6,
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"elements": [
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"Cu"
],
"chemical_system": "Ba-Cu-Mg",
"density": 3.970203041057651,
"density_atomic": 0.022514745833261445,
"volume": 266.49201569649034,
"volume_molar": 26.747540499006572,
"formula_full": "Ba4 Mg1 Cu1",
"formula_reduced": "Ba4MgCu",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-69365",
"created_at": "2022-09-04T14:36:20.807556Z",
"updated_at": "2022-09-04T14:36:20.807575Z",
"structure_string": "Ba2 Sn1 Br1\n1.0\n-0.000000 4.219742 4.219742\n4.219742 0.000000 4.219742\n4.219742 4.219742 -0.000000\nBa Sn Br\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
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"elements": [
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"Sn",
"Br"
],
"chemical_system": "Ba-Br-Sn",
"density": 5.229600903195703,
"density_atomic": 0.026617808741390588,
"volume": 150.27533028216615,
"volume_molar": 22.624479792867376,
"formula_full": "Ba2 Sn1 Br1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-86788",
"created_at": "2022-09-04T14:36:16.433991Z",
"updated_at": "2022-09-04T14:36:16.434016Z",
"structure_string": "Ba5 Ga5 Sn1\n1.0\n6.053782 0.000000 -0.000000\n-3.026891 5.242729 0.000000\n0.000000 0.000000 10.864982\nBa Ga Sn\n5 5 1\ndirect\n0.000000 0.000000 0.669366 Ba\n0.666667 0.333333 0.796946 Ba\n0.666667 0.333333 0.203054 Ba\n0.333333 0.666667 0.000000 Ba\n0.000000 0.000000 0.330633 Ba\n0.515881 0.484119 0.500000 Ga\n0.968237 0.484119 0.500000 Ga\n0.515881 0.031763 0.500000 Ga\n0.333333 0.666667 0.674905 Ga\n0.333333 0.666667 0.325095 Ga\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 11,
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"elements": [
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"chemical_system": "Ba-Ga-Sn",
"density": 5.556824160910508,
"density_atomic": 0.03189917762821071,
"volume": 344.8364759808703,
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"formula_full": "Ba5 Ga5 Sn1",
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"spacegroup": 187
},
{
"id": "jvasp-102861",
"created_at": "2022-09-04T14:36:32.892601Z",
"updated_at": "2022-09-04T14:36:32.892619Z",
"structure_string": "Na2 Ga1 Ag1 F6\n1.0\n5.197819 0.000000 3.000962\n1.732606 4.900551 3.000962\n0.000000 0.000000 6.001924\nNa Ga Ag F\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ga\n0.500001 0.500000 0.499999 Ag\n0.775270 0.224731 0.224730 F\n0.224731 0.224731 0.775269 F\n0.224731 0.775269 0.775268 F\n0.224731 0.775269 0.224730 F\n0.775270 0.224731 0.775268 F\n0.775270 0.775269 0.224730 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"density": 3.6664435924161753,
"density_atomic": 0.06540989359166427,
"volume": 152.88207105835107,
"volume_molar": 9.206773515937124,
"formula_full": "Na2 Ga1 Ag1 F6",
"formula_reduced": "Na2GaAgF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-86909",
"created_at": "2022-09-04T14:36:11.553636Z",
"updated_at": "2022-09-04T14:36:11.553665Z",
"structure_string": "Sr10 In6\n1.0\n7.870113 0.000000 -3.697611\n-1.737247 7.675979 -3.697611\n0.005210 0.006521 10.235394\nSr In\n10 6\ndirect\n0.028032 0.528032 0.707660 Sr\n0.320372 0.820373 0.292339 Sr\n0.971967 0.471968 0.292339 Sr\n0.500000 0.500000 -0.000000 Sr\n0.820372 0.971968 0.292339 Sr\n0.528032 0.679627 0.707660 Sr\n0.679627 0.179627 0.707660 Sr\n0.179627 0.028032 0.707660 Sr\n0.471967 0.320373 0.292339 Sr\n0.000000 0.000000 0.000000 Sr\n0.118081 0.381919 0.000000 In\n0.618081 0.118081 -0.000000 In\n0.881918 0.618081 -0.000000 In\n0.749999 0.750000 0.500000 In\n0.381918 0.881919 0.000000 In\n0.250000 0.250000 0.500000 In\n",
"nsites": 16,
"nelements": 2,
"elements": [
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"In"
],
"chemical_system": "In-Sr",
"density": 4.200564048158711,
"density_atomic": 0.025860337283458074,
"volume": 618.7080943539984,
"volume_molar": 23.287170209694622,
"formula_full": "Sr10 In6",
"formula_reduced": "Sr5In3",
"formula_anonymous": "A3B5",
"energy_above_hull": 0.0,
"spacegroup": 140
},
{
"id": "jvasp-5509",
"created_at": "2022-09-04T14:36:10.192765Z",
"updated_at": "2022-09-04T14:36:10.192790Z",
"structure_string": "Ga8 Br16\n1.0\n7.544973 0.000000 0.000000\n0.000000 9.914748 0.000000\n0.000000 0.000000 10.011802\nGa Br\n8 16\ndirect\n0.750000 0.000000 0.679309 Ga\n0.750000 0.500000 0.820690 Ga\n0.250000 0.000000 0.320690 Ga\n0.250000 0.500000 0.179310 Ga\n0.157125 0.250000 0.750000 Ga\n0.342875 0.750000 0.750000 Ga\n0.842875 0.750000 0.250000 Ga\n0.657125 0.250000 0.250000 Ga\n0.498489 0.545384 0.316752 Br\n0.498489 0.954617 0.183248 Br\n-0.001511 0.954617 0.816752 Br\n-0.001511 0.545384 0.683248 Br\n0.501511 0.454617 0.683248 Br\n0.501511 0.045384 0.816752 Br\n0.337390 0.185942 0.452619 Br\n0.662610 0.814058 0.547381 Br\n0.162610 0.685943 0.047381 Br\n0.162610 0.814058 0.452619 Br\n0.001511 0.454617 0.316752 Br\n0.662610 0.685943 0.952619 Br\n0.837390 0.314058 0.952619 Br\n0.837390 0.185942 0.547381 Br\n0.337390 0.314058 0.047381 Br\n0.001511 0.045384 0.183248 Br\n",
"nsites": 24,
"nelements": 2,
"elements": [
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"Br"
],
"chemical_system": "Br-Ga",
"density": 4.071259741976256,
"density_atomic": 0.032044951547078725,
"volume": 748.9479260014011,
"volume_molar": 18.792790967877092,
"formula_full": "Ga8 Br16",
"formula_reduced": "GaBr2",
"formula_anonymous": "AB2",
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"spacegroup": 52
},
{
"id": "jvasp-78461",
"created_at": "2022-09-04T14:36:32.472216Z",
"updated_at": "2022-09-04T14:36:32.472253Z",
"structure_string": "Sr1 S1\n1.0\n-3.014341 -3.014341 0.000000\n-3.014341 -0.000000 -3.014341\n0.000000 -3.014341 -3.014341\nSr S\n1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 S\n",
"nsites": 2,
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"elements": [
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],
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"density": 3.6281203417079047,
"density_atomic": 0.036510926848869724,
"volume": 54.7781218559209,
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"formula_full": "Sr1 S1",
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"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-3555",
"created_at": "2022-09-04T14:36:20.326460Z",
"updated_at": "2022-09-04T14:36:20.326486Z",
"structure_string": "Rb2 Te1 Cl6\n1.0\n6.247943 0.000000 3.607251\n2.082647 5.890618 3.607251\n0.000000 0.000000 7.214503\nRb Te Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.749999 Rb\n0.000000 0.000000 0.000000 Te\n0.251436 0.748565 0.748564 Cl\n0.251436 0.748565 0.251435 Cl\n0.748564 0.251436 0.748564 Cl\n0.748564 0.251436 0.251436 Cl\n0.748564 0.748565 0.251435 Cl\n0.251436 0.251436 0.748564 Cl\n",
"nsites": 9,
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"elements": [
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],
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"density_atomic": 0.03389519776149508,
"volume": 265.5243395636415,
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"formula_full": "Rb2 Te1 Cl6",
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},
{
"id": "jvasp-87116",
"created_at": "2022-09-04T14:36:20.297537Z",
"updated_at": "2022-09-04T14:36:20.297560Z",
"structure_string": "Ca2 Al2 F10\n1.0\n5.097780 0.005467 1.853332\n1.122473 4.972670 1.853332\n0.002884 0.002308 7.379521\nCa Al F\n2 2 10\ndirect\n0.455607 0.544393 0.250000 Ca\n0.544391 0.455608 0.750000 Ca\n-0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.798625 0.755854 0.614881 F\n0.244146 0.201375 0.885119 F\n0.201373 0.244147 0.385120 F\n0.755853 0.798627 0.114881 F\n0.939111 0.060889 0.750000 F\n0.060887 0.939112 0.250000 F\n0.729876 0.298454 0.027060 F\n0.701546 0.270125 0.472940 F\n0.270123 0.701547 0.972940 F\n0.298453 0.729876 0.527060 F\n",
"nsites": 14,
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{
"id": "jvasp-64402",
"created_at": "2022-09-04T14:36:10.183558Z",
"updated_at": "2022-09-04T14:36:10.183584Z",
"structure_string": "Ba4 Mg1 Ga1\n1.0\n-0.000000 5.105393 5.105393\n5.105393 0.000000 5.105393\n5.105393 5.105393 -0.000000\nBa Mg Ga\n4 1 1\ndirect\n0.127063 0.624312 0.624312 Ba\n0.624312 0.624312 0.624312 Ba\n0.624312 0.127063 0.624312 Ba\n0.624312 0.624312 0.127063 Ba\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Ga\n",
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"formula_full": "Ba4 Mg1 Ga1",
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}
]
}